Computational Chemistry
691 – 700 of 1102
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2009
-
Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
-
Mark
Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.
(
- Contribution to journal › Article
-
Mark
Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach
(
- Contribution to journal › Article
-
Mark
Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
-
Mark
Studies of Ferric Heme Proteins with Highly Anisotropic/Highly Axial Low Spin (S=1/2) Electron Paramagnetic Resonance Signals with bis-Histidine and Histidine-Methionine Axial Iron Coordination
(
- Contribution to journal › Scientific review
-
Mark
Nonionic polymers and surfactants: Temperature anomalies revisited
(
- Contribution to journal › Article
-
Mark
Interactions between Surfaces in Polydisperse Semiflexible Polymer Solutions
(
- Contribution to journal › Article
-
Mark
Efficient solution of the self-consistent field theory for block copolymer fluids displaying Schulz-Flory polydispersity
(
- Contribution to journal › Article
-
Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
(
- Contribution to journal › Article
-
Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
(
- Contribution to journal › Article